(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl}prop-2-enamide

• ChemBase ID: 227595
• Molecular Formular: C22H19N3O5
• Molecular Mass: 405.40336
• Monoisotopic Mass: 405.13247072
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)/C=C/c1cc4c(OCO4)cc1)cc3)CCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H19N3O5/c26-20(8-4-13-3-7-18-19(10-13)30-12-29-18)23-14-5-6-16-15(11-14)22(28)25-9-1-2-17(25)21(27)24-16/h3-8,10-11,17H,1-2,9,12H2,(H,23,26)(H,24,27)/b8-4+
• InChIKey: COPFIXYYPOQCBR-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}prop-2-enamide

Database IDs

• PubChem SID: 164283505
• PubChem CID: 71754722

CALCULATED PROPERTIES

• Acid pKa: 12.079953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.698407
• LogD (pH = 7.4): 2.6983986
• Log P: 2.6984072
• Molar Refractivity: 111.5661 cm^3
• Polarizability: 40.768414 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds